Molecule card · MolClass #31662

7969339

7969339: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 7969339Antifungal Pump Inhibitors · compound_name
MolClass ID: 31662
InChIKey: GHOJCTRMIBDVJN-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)c5cc(C(=O)NCCN1CCc2ccccc2(C1))n(C)c5(c3ccccc34)
Standard InChI: InChI=1S/C25H26N4O2/c1-27-22(15-20-23(27)19-9-5-6-10-21(19)28(2)25(20)31)24(30)26-12-14-29-13-11-17-7-3-4-8-18(17)16-29/h3-10,15H,11-14,16H2,1-2H3,(H,26,30)
Stored Murcko scaffold: n1cc2cc([CH]NCCN3Cc4ccccc4CC3)[nH]c2c5ccccc15

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.071; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 7969339